N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine

C13H15ClFN5S — CID 114859690

IUPACN-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
SMILESFc1cc(Cl)ccc1CSc1nnnn1CCNC1CC1
InChIInChI=1S/C13H15ClFN5S/c14-10-2-1-9(12(15)7-10)8-21-13-17-18-19-20(13)6-5-16-11-3-4-11/h1-2,7,11,16H,3-6,8H2
InChIKeyAUIDHIWJMIAZEA-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.51
Rot. Bonds7

About N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine

N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine (PubChem CID 114859690) has the molecular formula C13H15ClFN5S and a molecular weight of 327.82 g/mol. Its IUPAC name is N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
PubChem CID114859690
Molecular FormulaC13H15ClFN5S
Molecular Weight327.82 g/mol
Exact Mass327.07
IUPAC NameN-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
SMILESFc1cc(Cl)ccc1CSc1nnnn1CCNC1CC1
InChIInChI=1S/C13H15ClFN5S/c14-10-2-1-9(12(15)7-10)8-21-13-17-18-19-20(13)6-5-16-11-3-4-11/h1-2,7,11,16H,3-6,8H2
InChIKeyAUIDHIWJMIAZEA-UHFFFAOYSA-N
XLogP2.51
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 79697402
N-[2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 104811481
N-[2-[5-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)tetrazol-1-yl]ethyl]cyclopropanamine
CID 115334602
2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
CID 105375397
N-[2-[5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 103184266
5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-naphthalen-1-yltetrazole
CID 134065468
N-[2-[5-[(5-methyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 103140436
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
4-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17411325
2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 114012355
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]cyclopropanamine
CID 61385651
N-[[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]cyclopropanamine
CID 114859878

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine (CID 114859690) is N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine is Fc1cc(Cl)ccc1CSc1nnnn1CCNC1CC1.
What is the InChIKey of N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
The InChIKey is AUIDHIWJMIAZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5S/c14-10-2-1-9(12(15)7-10)8-21-13-17-18-19-20(13)6-5-16-11-3-4-11/h1-2,7,11,16H,3-6,8H2.
What are the key properties of N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine?
N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine has a molecular weight of 327.82 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine is sourced from PubChem (CID 114859690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).