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

C16H10ClN7S2 — CID 155530044

IUPAC4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H10ClN7S2/c1-3-8-25-15-19-13(10-4-6-11(17)7-5-10)12(9-18)14(20-15)26-16-21-22-23-24(16)2/h1,4-7H,8H2,2H3
InChIKeyZGMXUTNNXVERIY-UHFFFAOYSA-N
MW399.89 g/mol
LogP3.07
Rot. Bonds5

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

4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (PubChem CID 155530044) has the molecular formula C16H10ClN7S2 and a molecular weight of 399.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
PubChem CID155530044
Molecular FormulaC16H10ClN7S2
Molecular Weight399.89 g/mol
Exact Mass399.01
IUPAC Name4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H10ClN7S2/c1-3-8-25-15-19-13(10-4-6-11(17)7-5-10)12(9-18)14(20-15)26-16-21-22-23-24(16)2/h1,4-7H,8H2,2H3
InChIKeyZGMXUTNNXVERIY-UHFFFAOYSA-N
XLogP3.07
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (CID 155530044) is 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is ZGMXUTNNXVERIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN7S2/c1-3-8-25-15-19-13(10-4-6-11(17)7-5-10)12(9-18)14(20-15)26-16-21-22-23-24(16)2/h1,4-7H,8H2,2H3.
What are the key properties of 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 399.89 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155530044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).