2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine

C7H6ClN5S — CID 130536302

IUPAC2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine
SMILESClc1nccc(CSc2ncn[nH]2)n1
InChIInChI=1S/C7H6ClN5S/c8-6-9-2-1-5(12-6)3-14-7-10-4-11-13-7/h1-2,4H,3H2,(H,10,11,13)
InChIKeyIQWRGRLYMUWKNF-UHFFFAOYSA-N
MW227.68 g/mol
LogP1.54
Rot. Bonds3

About 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine

2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine (PubChem CID 130536302) has the molecular formula C7H6ClN5S and a molecular weight of 227.68 g/mol. Its IUPAC name is 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine
PubChem CID130536302
Molecular FormulaC7H6ClN5S
Molecular Weight227.68 g/mol
Exact Mass227.00
IUPAC Name2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine
SMILESClc1nccc(CSc2ncn[nH]2)n1
InChIInChI=1S/C7H6ClN5S/c8-6-9-2-1-5(12-6)3-14-7-10-4-11-13-7/h1-2,4H,3H2,(H,10,11,13)
InChIKeyIQWRGRLYMUWKNF-UHFFFAOYSA-N
XLogP1.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
CID 62885118
[2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-4-pyridinyl]hydrazine
CID 79259678
2-chloro-4-[(2-chloropyrimidin-4-yl)methyl]pyrimidine
CID 167592887
6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbohydrazide
CID 106909598
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48923435
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63885411
N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467300
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
5-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 142174785
2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine
CID 112751189
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1H-benzimidazole
CID 583185
5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 5273663

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine?
The IUPAC name of 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine (CID 130536302) is 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine is Clc1nccc(CSc2ncn[nH]2)n1.
What is the InChIKey of 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine?
The InChIKey is IQWRGRLYMUWKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5S/c8-6-9-2-1-5(12-6)3-14-7-10-4-11-13-7/h1-2,4H,3H2,(H,10,11,13).
What are the key properties of 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine?
2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine has a molecular weight of 227.68 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 130536302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).