4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

C17H13N7OS2 — CID 155545204

IUPAC4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccc(OC)c2)n1
InChIInChI=1S/C17H13N7OS2/c1-4-8-26-16-19-14(11-6-5-7-12(9-11)25-3)13(10-18)15(20-16)27-17-21-22-23-24(17)2/h1,5-7,9H,8H2,2-3H3
InChIKeyUTDKCRRNXADIMG-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.42
Rot. Bonds6

About 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (PubChem CID 155545204) has the molecular formula C17H13N7OS2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
PubChem CID155545204
Molecular FormulaC17H13N7OS2
Molecular Weight395.47 g/mol
Exact Mass395.06
IUPAC Name4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccc(OC)c2)n1
InChIInChI=1S/C17H13N7OS2/c1-4-8-26-16-19-14(11-6-5-7-12(9-11)25-3)13(10-18)15(20-16)27-17-21-22-23-24(17)2/h1,5-7,9H,8H2,2-3H3
InChIKeyUTDKCRRNXADIMG-UHFFFAOYSA-N
XLogP2.42
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (CID 155545204) is 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccc(OC)c2)n1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is UTDKCRRNXADIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7OS2/c1-4-8-26-16-19-14(11-6-5-7-12(9-11)25-3)13(10-18)15(20-16)27-17-21-22-23-24(17)2/h1,5-7,9H,8H2,2-3H3.
What are the key properties of 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155545204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).