N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

C15H15N7OS — CID 72894692

IUPACN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESCc1nc(SCCNC(=O)c2cnc(-c3ccncc3)nc2)n[nH]1
InChIInChI=1S/C15H15N7OS/c1-10-20-15(22-21-10)24-7-6-17-14(23)12-8-18-13(19-9-12)11-2-4-16-5-3-11/h2-5,8-9H,6-7H2,1H3,(H,17,23)(H,20,21,22)
InChIKeyUPGZRHPWRAFCBK-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.49
Rot. Bonds6

About N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide (PubChem CID 72894692) has the molecular formula C15H15N7OS and a molecular weight of 341.40 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
PubChem CID72894692
Molecular FormulaC15H15N7OS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESCc1nc(SCCNC(=O)c2cnc(-c3ccncc3)nc2)n[nH]1
InChIInChI=1S/C15H15N7OS/c1-10-20-15(22-21-10)24-7-6-17-14(23)12-8-18-13(19-9-12)11-2-4-16-5-3-11/h2-5,8-9H,6-7H2,1H3,(H,17,23)(H,20,21,22)
InChIKeyUPGZRHPWRAFCBK-UHFFFAOYSA-N
XLogP1.49
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide (CID 72894692) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide is Cc1nc(SCCNC(=O)c2cnc(-c3ccncc3)nc2)n[nH]1.
What is the InChIKey of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The InChIKey is UPGZRHPWRAFCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7OS/c1-10-20-15(22-21-10)24-7-6-17-14(23)12-8-18-13(19-9-12)11-2-4-16-5-3-11/h2-5,8-9H,6-7H2,1H3,(H,17,23)(H,20,21,22).
What are the key properties of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide has a molecular weight of 341.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 72894692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).