4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

C17H15ClN6S — CID 133420956

IUPAC4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESC=CCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1ccccn1
InChIInChI=1S/C17H15ClN6S/c1-2-9-24-16(12-5-3-4-8-19-12)22-23-17(24)25-14-10-13(18)20-15(21-14)11-6-7-11/h2-5,8,10-11H,1,6-7,9H2
InChIKeyYJYFXSUWTKCLKC-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.00
Rot. Bonds6

About 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (PubChem CID 133420956) has the molecular formula C17H15ClN6S and a molecular weight of 370.87 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
PubChem CID133420956
Molecular FormulaC17H15ClN6S
Molecular Weight370.87 g/mol
Exact Mass370.08
IUPAC Name4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESC=CCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1ccccn1
InChIInChI=1S/C17H15ClN6S/c1-2-9-24-16(12-5-3-4-8-19-12)22-23-17(24)25-14-10-13(18)20-15(21-14)11-6-7-11/h2-5,8,10-11H,1,6-7,9H2
InChIKeyYJYFXSUWTKCLKC-UHFFFAOYSA-N
XLogP4.00
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492984
4-chloro-2-cyclopropyl-6-(2-methylphenyl)sulfanylpyrimidine
CID 80951185
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360
4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133432670
4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420883
2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 133404754
2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1423711
4-chloro-6-(4-chlorophenyl)sulfanyl-2-cyclopropylpyrimidine
CID 80951761
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
CID 78840249
N-(2,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6465543
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
N-(4-acetylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17381914

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (CID 133420956) is 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is C=CCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1ccccn1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The InChIKey is YJYFXSUWTKCLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6S/c1-2-9-24-16(12-5-3-4-8-19-12)22-23-17(24)25-14-10-13(18)20-15(21-14)11-6-7-11/h2-5,8,10-11H,1,6-7,9H2.
What are the key properties of 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine has a molecular weight of 370.87 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is sourced from PubChem (CID 133420956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).