2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine

C10H12ClN7S — CID 62866166

IUPAC2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESCc1nc(Sc2nc(Cl)nc(N3CCCC3)n2)n[nH]1
InChIInChI=1S/C10H12ClN7S/c1-6-12-10(17-16-6)19-9-14-7(11)13-8(15-9)18-4-2-3-5-18/h2-5H2,1H3,(H,12,16,17)
InChIKeyYDNKDFMNUNWPAB-UHFFFAOYSA-N
MW297.78 g/mol
LogP1.70
Rot. Bonds3

About 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine

2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 62866166) has the molecular formula C10H12ClN7S and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID62866166
Molecular FormulaC10H12ClN7S
Molecular Weight297.78 g/mol
Exact Mass297.06
IUPAC Name2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESCc1nc(Sc2nc(Cl)nc(N3CCCC3)n2)n[nH]1
InChIInChI=1S/C10H12ClN7S/c1-6-12-10(17-16-6)19-9-14-7(11)13-8(15-9)18-4-2-3-5-18/h2-5H2,1H3,(H,12,16,17)
InChIKeyYDNKDFMNUNWPAB-UHFFFAOYSA-N
XLogP1.70
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine (CID 62866166) is 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine is Cc1nc(Sc2nc(Cl)nc(N3CCCC3)n2)n[nH]1.
What is the InChIKey of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is YDNKDFMNUNWPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN7S/c1-6-12-10(17-16-6)19-9-14-7(11)13-8(15-9)18-4-2-3-5-18/h2-5H2,1H3,(H,12,16,17).
What are the key properties of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 297.78 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 62866166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).