2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C19H16N6O3S2 — CID 155558063

IUPAC2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2ncn[nH]2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C19H16N6O3S2/c1-5-6-29-19-23-15(11-7-13(26-2)16(28-4)14(8-11)27-3)12(9-20)17(24-19)30-18-21-10-22-25-18/h1,7-8,10H,6H2,2-4H3,(H,21,22,25)
InChIKeyCEFLGOUAAOWJSF-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.04
Rot. Bonds8

About 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 155558063) has the molecular formula C19H16N6O3S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID155558063
Molecular FormulaC19H16N6O3S2
Molecular Weight440.51 g/mol
Exact Mass440.07
IUPAC Name2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2ncn[nH]2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C19H16N6O3S2/c1-5-6-29-19-23-15(11-7-13(26-2)16(28-4)14(8-11)27-3)12(9-20)17(24-19)30-18-21-10-22-25-18/h1,7-8,10H,6H2,2-4H3,(H,21,22,25)
InChIKeyCEFLGOUAAOWJSF-UHFFFAOYSA-N
XLogP3.04
TPSA118.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-(1-Methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155519438
[[5-Cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
CID 87057445
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155521023
2-Prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155538332
2-Prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155546102
4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155549675
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
4-(5-Aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155557954
Dcn1-ubc12-IN-1
CID 163196274
2-((4-chlorobenzyl)thio)-4-((1-methyl-1H-tetrazol-5-yl)thio)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 163196277
2-[(4-Methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626804

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 155558063) is 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2ncn[nH]2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is CEFLGOUAAOWJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S2/c1-5-6-29-19-23-15(11-7-13(26-2)16(28-4)14(8-11)27-3)12(9-20)17(24-19)30-18-21-10-22-25-18/h1,7-8,10H,6H2,2-4H3,(H,21,22,25).
What are the key properties of 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 440.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155558063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).